Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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FERRICORONADITE
1, td-hollandite, g-coronadite, DN
Pb[Mn''''(6)(Fe''',Mn''')(2)]O16
Tetragonal I 4/m Z = 1
R =0.026 NR =242
1 .9 .16
Ref.Str.:
Chukanov N.V., Aksenov S.M., Jancev S., Pekov I.V., Gottlicher J.,
Polekhovsky Yu.S., Rusakov V.S., Nelyubina Yu.V., Van K.V. (2016)
* Phis. Chem. Minerals, 43, 503-514
L: $Pb1.03 Ba0.32 Mn4+4.85 Fe3+1.35 Mn3+1.18 Ti0.49 Al0.09 Zn0.04 O16$
R: Locality - metamorphic complex near the Nezilovo village,
Pelagonian massif, Republic of Macedonia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.9043 alpha = 90.0
b = 9.9043 beta = 90.0
c = 2.8986 gamma = 90.0
Unit cell volume (cub. angs.) = 284.34
Molar volume ( cub.cm/mol.) = 171.27
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.0 Ba = 0.16, Pb = 0.07
2 0.5 0.5 0.259 0.0 Pb = 0.22, Pb = 0.0
3 0.1653 0.6502 0.5 0.0 Mn = 0.76, Fe = 0.18, Ti = 0.06
4 0.1665 0.4585 0.5 0.0 O = 1.00
5 0.2979 0.6536 0.0 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.5 0.5 0.259
3 3 0.1653 0.6502 0.5
4 4 0.1665 0.4585 0.5
5 5 0.2979 0.6536 0.0
6 3 0.3498 0.1653 0.5
7 3 0.8347 0.3498 0.5
8 3 0.6502 0.8347 0.5
9 4 0.5415 0.1665 0.5
10 4 0.8335 0.5415 0.5
11 4 0.4585 0.8335 0.5
12 5 0.3464 0.2979 0.0
13 5 0.7021 0.3464 0.0
14 5 0.6536 0.7021 0.0
15 1 0.0 0.0 0.0
16 2 0.0 0.0 0.759
17 3 0.3347 0.8498 0.0
18 4 0.3335 0.0415 0.0
19 5 0.2021 0.8464 0.5
20 3 0.1502 0.3347 0.0
21 3 0.6653 0.1502 0.0
22 3 0.8498 0.6653 0.0
23 4 0.9585 0.3335 0.0
24 4 0.6665 0.9585 0.0
25 4 0.0415 0.6665 0.0
26 5 0.1536 0.2021 0.5
27 5 0.7979 0.1536 0.5
28 5 0.8464 0.7979 0.5
29 2 0.5 0.5 0.741
30 2 0.0 0.0 0.241
X-ray density (g/cm cub.) = 5.56
MU (1/cm) = 631.715 Mass attenuation coefficient (cm**2/g) = 113.559
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba ,Pb 3.288 8
2.902 5
2.902 5
2.902 5
2.902 5
2.902 5
2.902 5
2.902 5
2.902 5
2 Pb ,Pb 3.144 4
2.6239 5
2.6239 5
2.6239 5
2.6239 5
3 Mn ,Fe ,Ti 2.724 6
1.8987 4
1.9561 5
1.9561 5
1.9771 5
1.9053 4
1.9053 4
4 O 3.264 11
2.8986 4
2.8986 4
2.7437 5
2.7437 5
2.7938 5
2.7938 5
2.8066 4
2.8066 4
2.8066 4
2.8066 4
2.5427 5
5 O 3.264 9
2.7437 4
2.7437 4
2.8986 5
2.8986 5
2.7938 4
2.7938 4
2.5782 5
2.5782 5
2.5427 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 7.338 14.675 0.071 119.66 4 24.3 350.0
2 2 0 0 10.406 20.812 0.101 58.4 4 1.8 0.9
3 2 2 0 14.799 29.599 0.143 27.84 4 110.6 1684.0
4 1 3 0 16.594 33.188 0.16 21.75 4 198.2 4229.0
5 3 1 0 16.594 33.188 0.16 21.75 4 151.9 2484.9
6 1 0 1 18.755 37.511 0.18 16.64 8 25.0 102.7
7 4 0 0 21.176 42.353 0.202 12.71 4 23.7 35.5
8 1 2 1 21.641 43.282 0.206 12.1 8 101.2 1227.5
9 2 1 1 21.641 43.282 0.206 12.1 8 80.8 781.5
10 3 3 0 22.529 45.058 0.214 11.05 4 7.1 2.8
11 2 4 0 23.821 47.642 0.226 9.74 4 134.2 867.6
12 4 2 0 23.821 47.642 0.226 9.74 4 106.3 544.6
13 3 0 1 24.245 48.49 0.23 9.36 8 101.0 945.1
14 2 3 1 26.655 53.309 0.251 7.54 8 3.2 0.7
15 3 2 1 26.655 53.309 0.251 7.54 8 47.7 169.7
16 1 5 0 27.419 54.838 0.257 7.07 4 13.1 6.0
17 5 1 0 27.419 54.838 0.257 7.07 4 110.2 425.3
18 1 4 1 28.921 57.842 0.27 6.27 8 73.4 333.9
19 4 1 1 28.921 57.842 0.27 6.27 8 110.8 761.2
20 4 4 0 30.722 61.444 0.286 5.48 4 115.5 361.3
21 3 5 0 31.776 63.551 0.294 5.08 4 102.0 261.7
22 5 3 0 31.776 63.551 0.294 5.08 4 71.2 127.5
23 6 0 0 32.81 65.621 0.303 4.74 4 224.7 1184.5
24 3 4 1 33.156 66.312 0.306 4.64 8 14.1 9.1
25 4 3 1 33.156 66.312 0.306 4.64 8 21.2 20.6
26 5 0 1 33.156 66.312 0.306 4.64 8 26.1 31.4
27 2 6 0 34.832 69.664 0.319 4.19 4 55.9 64.7
28 6 2 0 34.832 69.664 0.319 4.19 4 9.3 1.8
29 2 5 1 35.168 70.336 0.322 4.1 8 150.0 914.4
30 5 2 1 35.168 70.336 0.322 4.1 8 89.6 326.0
31 0 0 2 38.11 76.219 0.345 3.53 2 140.2 171.4
32 1 6 1 39.056 78.111 0.352 3.38 8 14.7 7.2
33 6 1 1 39.056 78.111 0.352 3.38 8 66.1 146.1
34 1 1 2 39.068 78.136 0.352 3.38 8 75.0 188.4
35 1 7 0 39.687 79.374 0.357 3.29 4 13.2 2.8
36 5 5 0 39.687 79.374 0.357 3.29 4 70.6 81.3
37 7 1 0 39.687 79.374 0.357 3.29 4 48.8 38.8
38 2 0 2 40.02 80.04 0.359 3.25 8 87.9 248.4
39 4 6 0 40.635 81.27 0.364 3.18 4 12.6 2.5
40 6 4 0 40.635 81.27 0.364 3.18 4 33.2 17.4
41 4 5 1 40.954 81.908 0.366 3.14 8 63.2 124.3
42 5 4 1 40.954 81.908 0.366 3.14 8 157.4 770.7
43 2 2 2 41.908 83.816 0.373 3.05 8 18.6 10.4
44 3 6 1 42.835 85.669 0.38 2.97 8 32.8 31.6
45 6 3 1 42.835 85.669 0.38 2.97 8 37.5 41.3
46 1 3 2 42.847 85.694 0.38 2.97 8 40.0 46.9
47 3 1 2 42.847 85.694 0.38 2.97 8 10.3 3.1
48 3 7 0 43.455 86.91 0.384 2.92 4 131.5 249.9
49 7 3 0 43.455 86.91 0.384 2.92 4 153.0 338.5
50 7 0 1 44.706 89.412 0.393 2.84 8 32.8 30.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 0 7.338 14.675 7.0034 350.0 5.2 5.3 5.6
2 2 2 0 14.799 29.599 3.5017 1684.0 25.1 25.2 5.6
3 1 3 0 16.594 33.188 3.13201 6713.9 100.0 100.0 5.6
4 1 0 1 18.755 37.511 2.78191 102.7 1.5 1.5 5.7
5 1 2 1 21.641 43.282 2.42541 2009.0 29.9 29.6 5.7
6 2 4 0 23.821 47.642 2.21467 1412.2 21.0 20.7 5.7
7 3 0 1 24.245 48.49 2.1782 945.1 14.1 13.9 5.7
8 3 2 1 26.655 53.309 1.99385 169.7 2.5 2.5 5.8
9 5 1 0 27.419 54.838 1.94239 431.3 6.4 6.3 5.8
10 4 1 1 28.921 57.842 1.84956 1095.1 16.3 15.9 5.8
11 4 4 0 30.722 61.444 1.75085 361.3 5.4 5.2 5.8
12 3 5 0 31.776 63.551 1.69857 389.2 5.8 5.6 5.9
13 6 0 0 32.81 65.621 1.65072 1184.5 17.6 17.0 5.9
14 2 5 1 35.168 70.336 1.55295 1240.4 18.5 17.6 5.9
15 0 0 2 38.11 76.219 1.4493 171.4 2.6 2.4 6.0
16 1 1 2 39.068 78.136 1.41923 341.6 5.1 4.8 6.0
17 7 1 0 39.687 79.374 1.40068 122.9 1.8 1.7 6.0
18 2 0 2 40.02 80.04 1.39096 248.4 3.7 3.5 6.0
19 5 4 1 40.954 81.908 1.36465 895.1 13.3 12.4 6.1
20 1 3 2 42.847 85.694 1.3153 123.0 1.8 1.7 6.1
21 7 3 0 43.455 86.91 1.3005 588.4 8.8 8.1 6.1
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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